NCID-ZINC01626396

MMsINC code: MMs02272930

• Type: Neutral
• Formula: C₃₂H₅₀O₆
• SMILES: O1C23C(C4C(C)(C)C(OC(=O)C)CCC4(C)C2=O)C(=O)C1(O)C1(CCC(C(CCCC(C)C)C)C1(C3)C)C
• InChI: InChI=1/C32H50O6/c1-18(2)11-10-12-19(3)21-13-16-30(9)29(21,8)17-31-23(25(34)32(30,36)38-31)24-27(5,6)22(37-20(4)33)14-15-28(24,7)26(31)35/h18-19,21-24,36H,10-17H2,1-9H3/t19-,21+,22-,23-,24-,28-,29-,30+,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=230.384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.746 g/mol
• logS: -8.63433
• SlogP: 5.8749
• Reactive groups: 0

Topological Properties

• Globularity: 0.210677
• Sterimol/B1: 2.55025
• Sterimol/B2: 4.93832
• Sterimol/B3: 5.30531
• Sterimol/B4: 12.1341
• Sterimol/L: 16.8566

Surface and Volume Properties

• Accessible surface: 746
• Positive charged surface: 496.414
• Negative charged surface: 249.587
• Volume: 530.5
• Hydrophobic surface: 519.661
• Hydrophilic surface: 226.339

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0